4-[[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006243
- Name
- 4-[[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- Molecular Formula
- C31H30N6O3
- Molecular Weight
- 534.2379388 g/mol
- Structure
-
- IUPAC Name
- 4-[[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- InChI
- InChI=1S/C31H30N6O3/c1-2-36-18-20-37(21-19-36)17-5-7-30(38)34-24-10-13-27-26(22-24)28(14-16-32-27)40-25-11-8-23(9-12-25)31(39)35-29-6-3-4-15-33-29/h3-4,6,8-16,22H,2,17-21H2,1H3,(H,34,38)(H,33,35,39)
- InChI Key
- XQTAXOFEPGOWGH-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC#CC(=O)Nc2ccc3nccc(Oc4ccc(C(=O)Nc5ccccn5)cc4)c3c2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
534.2379388 g/mol
Computed by RDKit
- logP
-
3.961
Computed by ALOGPS
- logS
-
-4.883
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
99.69 Å2
Computed by RDKit
3D Structure
targets
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.